ITCMDBv1
IngredientID 608

(23r)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopy-ranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one

C64H104O32

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
608
Core Entity Id
3869
Source Entity Count
1
Preferred Name
(23r)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopy-ranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one
Name En
Pubchem Id
101215406
Smiles Canonical
CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C)C
Molecular Formula
C64H104O32
Molecular Weight
1385.5040
Inchikey
VWDRROIUEIBFJB-JBJSGXTOSA-N
Inchi
InChI=1S/C64H104O32/c1-8-28(69)30-17-24(2)64(96-30)16-15-62(6)27-9-10-35-60(4,26(27)11-14-63(62,64)7)13-12-36(61(35,5)23-68)91-55-48(82)45(79)41(75)34(90-55)22-85-57-51(38(72)29(70)21-84-57)94-59-53(95-54-47(81)43(77)37(71)25(3)86-54)50(42(76)33(20-67)89-59)92-58-52(46(80)40(74)32(19-66)88-58)93-56-49(83)44(78)39(73)31(18-65)87-56/h24-25,29-59,65-68,70-83H,8-23H2,1-7H3/t24-,25+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+/m1/s1
Isomeric Smiles
CCC(=O)[C@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C
Cas Id
Ob Score
Mol Logp
-5.7924
Num H Donors
18
Num H Acceptors
32
Num Rotatable Bonds
19
Drug Likeness
0.0540
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(23r)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopy-ranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(23r)-17alpha,23-epoxy-29-hydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopy-ranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(23s)-17α-epoxy-29-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[o-β-d-glucopy-ranosyl-(1→2)-β-d-glucopyranosyl-(1→3)]-o-β-d-glucopyranosyl-(1→2)-α-l-arabinopy-ranosyl-(1→6)-β-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one;(23r)-17α,23-epoxy-29-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[o-β-d-glucopy-ranosyl-(1→2)-β-d-glucopyranosyl-(1→3)]-o-β-d-glucopyranosyl-(1→2)-α-l-arabinopy-ranosyl-(1→6)-β-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(23s)-17α-epoxy-29-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[o-β-d-glucopy-ranosyl-(1→2)-β-d-glucopyranosyl-(1→3)]-o-β-d-glucopyranosyl-(1→2)-α-l-arabinopy-ranosyl-(1→6)-β-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one;(23r)-17α,23-epoxy-29-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[o-β-d-glucopy-ranosyl-(1→2)-β-d-glucopyranosyl-(1→3)]-o-β-d-glucopyranosyl-(1→2)-α-l-arabinopy-ranosyl-(1→6)-β-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004151
Npass
NPC156183
Tcmid
7134
Pub Chem
101215406
Tcmbank
TCMBANKIN060631

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C64H104O32/c1-8-28(69)30-17-24(2)64(96-30)16-15-62(6)27-9-10-35-60(4,26(27)11-14-63(62,64)7)13-12-36(61(35,5)23-68)91-55-48(82)45(79)41(75)34(90-55)22-85-57-51(38(72)29(70)21-84-57)94-59-53(95-54-47(81)43(77)37(71)25(3)86-54)50(42(76)33(20-67)89-59)92-58-52(46(80)40(74)32(19-66)88-58)93-56-49(83)44(78)39(73)31(18-65)87-56/h24-25,29-59,65-68,70-83H,8-23H2,1-7H3/t24-,25+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+/m1/s1
Mol Wt
1385.504000000001
Smiles
CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C)C
Mol Log P
-5.792400000000002
In Ch Ikey
VWDRROIUEIBFJB-JBJSGXTOSA-N
Num Hdonors
18
Drug Likeness
0.054
Num Hacceptors
32
Isomeric Smiles
CCC(=O)[C@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C
Canonical Smiles
CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C)C
Molecular Formula
C64H104O32
Molecular Formula
C64H104O32
Num Rotatable Bonds
19